ethyl (5E)-4-hydroxy-2-(3-nitrophenyl)imino-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate

C19H15N3O5S — CID 135924753

IUPACethyl (5E)-4-hydroxy-2-(3-nitrophenyl)imino-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C\c2ccccn2)S/C1=N\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H15N3O5S/c1-2-27-19(24)16-17(23)15(11-12-6-3-4-9-20-12)28-18(16)21-13-7-5-8-14(10-13)22(25)26/h3-11,23H,2H2,1H3/b15-11+,21-18-
InChIKeyHEUWBLDIKHWLNL-FMOFIACUSA-N
MW397.41 g/mol
LogP4.18
Rot. Bonds5

About ethyl (5E)-4-hydroxy-2-(3-nitrophenyl)imino-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate

ethyl (5E)-4-hydroxy-2-(3-nitrophenyl)imino-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate (PubChem CID 135924753) has the molecular formula C19H15N3O5S and a molecular weight of 397.41 g/mol. Its IUPAC name is ethyl (5E)-4-hydroxy-2-(3-nitrophenyl)imino-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5E)-4-hydroxy-2-(3-nitrophenyl)imino-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate
PubChem CID135924753
Molecular FormulaC19H15N3O5S
Molecular Weight397.41 g/mol
Exact Mass397.07
IUPAC Nameethyl (5E)-4-hydroxy-2-(3-nitrophenyl)imino-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C\c2ccccn2)S/C1=N\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H15N3O5S/c1-2-27-19(24)16-17(23)15(11-12-6-3-4-9-20-12)28-18(16)21-13-7-5-8-14(10-13)22(25)26/h3-11,23H,2H2,1H3/b15-11+,21-18-
InChIKeyHEUWBLDIKHWLNL-FMOFIACUSA-N
XLogP4.18
TPSA114.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-hydroxy-2-phenylimino-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate
CID 135435532
ethyl (5E)-4-hydroxy-5-[(6-methyl-2-pyridinyl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate
CID 135940261
ethyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-[(3-nitrophenyl)methylidene]thiophene-3-carboxylate
CID 135675095
ethyl 2-(2-chlorophenyl)imino-4-hydroxy-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate
CID 171136388
ethyl (5Z)-4-hydroxy-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyliminothiophene-3-carboxylate
CID 135436922
ethyl (5E)-4-hydroxy-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyliminothiophene-3-carboxylate
CID 135675086
ethyl 4-hydroxy-5-[(4-hydroxyphenyl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate
CID 135420250
ethyl 4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate
CID 135510394
ethyl 5-[(4-ethylphenyl)methylidene]-4-hydroxy-2-(4-nitrophenyl)iminothiophene-3-carboxylate
CID 135508661
methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate
CID 171136250
ethyl (5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120808
ethyl (5Z)-5-[(4-chlorophenyl)methylidene]-4-hydroxy-2-(4-nitrophenyl)iminothiophene-3-carboxylate
CID 135492239

Frequently Asked Questions

What is the IUPAC name of ethyl (5E)-4-hydroxy-2-(3-nitrophenyl)imino-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate?
The IUPAC name of ethyl (5E)-4-hydroxy-2-(3-nitrophenyl)imino-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate (CID 135924753) is ethyl (5E)-4-hydroxy-2-(3-nitrophenyl)imino-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate.
What is the SMILES notation for ethyl (5E)-4-hydroxy-2-(3-nitrophenyl)imino-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate?
The canonical SMILES for ethyl (5E)-4-hydroxy-2-(3-nitrophenyl)imino-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C\c2ccccn2)S/C1=N\c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl (5E)-4-hydroxy-2-(3-nitrophenyl)imino-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate?
The InChIKey is HEUWBLDIKHWLNL-FMOFIACUSA-N. The full InChI is InChI=1S/C19H15N3O5S/c1-2-27-19(24)16-17(23)15(11-12-6-3-4-9-20-12)28-18(16)21-13-7-5-8-14(10-13)22(25)26/h3-11,23H,2H2,1H3/b15-11+,21-18-.
What are the key properties of ethyl (5E)-4-hydroxy-2-(3-nitrophenyl)imino-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate?
ethyl (5E)-4-hydroxy-2-(3-nitrophenyl)imino-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate has a molecular weight of 397.41 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5E)-4-hydroxy-2-(3-nitrophenyl)imino-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate is sourced from PubChem (CID 135924753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).